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PubMed code 17931864

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224551
PNG
(CHEMBL400572 | difluoro(4-(2-oxo-1,2-diphenylethyl...)
Show SMILES OP(O)(=O)C(F)(F)c1ccc(cc1)C(C(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C21H17F2O4P/c22-21(23,28(25,26)27)18-13-11-16(12-14-18)19(15-7-3-1-4-8-15)20(24)17-9-5-2-6-10-17/h1-14,19H,(H2,25,26,27)
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n/an/a 1.20E+3n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224541
PNG
(2-(4-(benzyloxy)-3-(2-(2-(4-chlorophenyl)-4-methyl...)
Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCc1ccccc1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H23ClF3NO5S/c1-17-24(39-25(33-17)19-7-10-21(29)11-8-19)13-14-37-23-15-20(27(36,26(34)35)28(30,31)32)9-12-22(23)38-16-18-5-3-2-4-6-18/h2-12,15,36H,13-14,16H2,1H3,(H,34,35)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B in a cell-free assay


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224541
PNG
(2-(4-(benzyloxy)-3-(2-(2-(4-chlorophenyl)-4-methyl...)
Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCc1ccccc1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H23ClF3NO5S/c1-17-24(39-25(33-17)19-7-10-21(29)11-8-19)13-14-37-23-15-20(27(36,26(34)35)28(30,31)32)9-12-22(23)38-16-18-5-3-2-4-6-18/h2-12,15,36H,13-14,16H2,1H3,(H,34,35)
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n/an/a 3.20E+3n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224537
PNG
(2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...)
Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCCc1ccccc1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H25ClF3NO5S/c1-18-25(40-26(34-18)20-7-10-22(30)11-8-20)14-16-39-24-17-21(28(37,27(35)36)29(31,32)33)9-12-23(24)38-15-13-19-5-3-2-4-6-19/h2-12,17,37H,13-16H2,1H3,(H,35,36)
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n/an/a 1.00E+4n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224546
PNG
(2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...)
Show SMILES CCCCCOc1ccc(cc1OCCc1sc(nc1C)-c1ccc(Cl)cc1)C(O)(C(O)=O)C(F)(F)F
Show InChI InChI=1S/C26H27ClF3NO5S/c1-3-4-5-13-35-20-11-8-18(25(34,24(32)33)26(28,29)30)15-21(20)36-14-12-22-16(2)31-23(37-22)17-6-9-19(27)10-7-17/h6-11,15,34H,3-5,12-14H2,1-2H3,(H,32,33)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224549
PNG
(2-(4-(4-methoxybenzyloxy)-3-(2-(2-(4-chlorophenyl)...)
Show SMILES COc1ccc(COc2ccc(cc2OCCc2sc(nc2C)-c2ccc(Cl)cc2)C(O)(C(O)=O)C(F)(F)F)cc1
Show InChI InChI=1S/C29H25ClF3NO6S/c1-17-25(41-26(34-17)19-5-8-21(30)9-6-19)13-14-39-24-15-20(28(37,27(35)36)29(31,32)33)7-12-23(24)40-16-18-3-10-22(38-2)11-4-18/h3-12,15,37H,13-14,16H2,1-2H3,(H,35,36)
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n/an/a 1.20E+4n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224543
PNG
(2-(4-(4-fluorobenzyloxy)-3-(2-(2-(4-chlorophenyl)-...)
Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCc1ccc(F)cc1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C28H22ClF4NO5S/c1-16-24(40-25(34-16)18-4-7-20(29)8-5-18)12-13-38-23-14-19(27(37,26(35)36)28(31,32)33)6-11-22(23)39-15-17-2-9-21(30)10-3-17/h2-11,14,37H,12-13,15H2,1H3,(H,35,36)
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n/an/a 2.30E+4n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224536
PNG
(2-(1-benzyl-5-(2-(2-(4-chlorophenyl)-4-methylthiaz...)
Show SMILES Cc1nc(sc1CCOc1ccc2n(Cc3ccccc3)cc(c2c1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C30H24ClF3N2O4S/c1-18-26(41-27(35-18)20-7-9-21(31)10-8-20)13-14-40-22-11-12-25-23(15-22)24(29(39,28(37)38)30(32,33)34)17-36(25)16-19-5-3-2-4-6-19/h2-12,15,17,39H,13-14,16H2,1H3,(H,37,38)
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n/an/a 2.70E+4n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224548
PNG
(2-(5-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...)
Show SMILES Cc1nc(sc1CCOc1ccc2n(COCC[Si](C)(C)C)cc(c2c1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H32ClF3N2O5SSi/c1-18-25(41-26(34-18)19-5-7-20(30)8-6-19)11-12-40-21-9-10-24-22(15-21)23(28(38,27(36)37)29(31,32)33)16-35(24)17-39-13-14-42(2,3)4/h5-10,15-16,38H,11-14,17H2,1-4H3,(H,36,37)
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n/an/a 3.20E+4n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224542
PNG
(2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...)
Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCc1ccncc1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C27H22ClF3N2O5S/c1-16-23(39-24(33-16)18-2-5-20(28)6-3-18)10-13-37-22-14-19(26(36,25(34)35)27(29,30)31)4-7-21(22)38-15-17-8-11-32-12-9-17/h2-9,11-12,14,36H,10,13,15H2,1H3,(H,34,35)
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n/an/a 3.60E+4n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224545
PNG
(2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...)
Show SMILES Cc1nc(sc1CCOc1cccc(c1)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H17ClF3NO4S/c1-12-17(31-18(26-12)13-5-7-15(22)8-6-13)9-10-30-16-4-2-3-14(11-16)20(29,19(27)28)21(23,24)25/h2-8,11,29H,9-10H2,1H3,(H,27,28)
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n/an/a 3.70E+4n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224550
PNG
(2-(5-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...)
Show SMILES COCn1cc(c2cc(OCCc3sc(nc3C)-c3ccc(Cl)cc3)ccc12)C(O)(C(O)=O)C(F)(F)F
Show InChI InChI=1S/C25H22ClF3N2O5S/c1-14-21(37-22(30-14)15-3-5-16(26)6-4-15)9-10-36-17-7-8-20-18(11-17)19(12-31(20)13-35-2)24(34,23(32)33)25(27,28)29/h3-8,11-12,34H,9-10,13H2,1-2H3,(H,32,33)
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n/an/a 5.90E+4n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224547
PNG
(2-(3-(2-(2-(4-chlorophenyl)-4-methylthiazol-5-yl)e...)
Show SMILES Cc1nc(sc1CCOc1cc(ccc1O)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C21H17ClF3NO5S/c1-11-17(32-18(26-11)12-2-5-14(22)6-3-12)8-9-31-16-10-13(4-7-15(16)27)20(30,19(28)29)21(23,24)25/h2-7,10,27,30H,8-9H2,1H3,(H,28,29)
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n/an/a 1.05E+5n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM13990
PNG
(5-{2-fluoro-5-[(1E)-3-[3-hydroxy-2-(methoxycarbony...)
Show SMILES COC(=O)c1c(O)cccc1OC\C=C\c1ccc(F)c(c1)-c1cc(no1)C(O)=O
Show InChI InChI=1S/C21H16FNO7/c1-28-21(27)19-16(24)5-2-6-17(19)29-9-3-4-12-7-8-14(22)13(10-12)18-11-15(20(25)26)23-30-18/h2-8,10-11,24H,9H2,1H3,(H,25,26)/b4-3+
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n/an/a 1.10E+5n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224540
PNG
(3,3,3-trifluoro-2-hydroxy-2-(5-(2-(3-hydroxy-2-(me...)
Show SMILES COC(=O)c1c(O)cccc1OCCOc1ccc2n(COCC[Si](C)(C)C)cc(c2c1)C(O)(C(O)=O)C(F)(F)F
Show InChI InChI=1S/C27H32F3NO9Si/c1-37-24(33)23-21(32)6-5-7-22(23)40-11-10-39-17-8-9-20-18(14-17)19(26(36,25(34)35)27(28,29)30)15-31(20)16-38-12-13-41(2,3)4/h5-9,14-15,32,36H,10-13,16H2,1-4H3,(H,34,35)
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n/an/a 1.23E+5n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224538
PNG
(2-(7-(benzyloxy)-1-(methoxymethyl)-1H-indol-3-yl)-...)
Show SMILES COCn1cc(c2cccc(OCc3ccccc3)c12)C(O)(C(O)=O)C(F)(F)F
Show InChI InChI=1S/C20H18F3NO5/c1-28-12-24-10-15(19(27,18(25)26)20(21,22)23)14-8-5-9-16(17(14)24)29-11-13-6-3-2-4-7-13/h2-10,27H,11-12H2,1H3,(H,25,26)
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n/an/a 1.76E+5n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224539
PNG
(2-(6-(benzyloxy)-1-(methoxymethyl)-1H-indol-3-yl)-...)
Show SMILES COCn1cc(c2ccc(OCc3ccccc3)cc12)C(O)(C(O)=O)C(F)(F)F
Show InChI InChI=1S/C20H18F3NO5/c1-28-12-24-10-16(19(27,18(25)26)20(21,22)23)15-8-7-14(9-17(15)24)29-11-13-5-3-2-4-6-13/h2-10,27H,11-12H2,1H3,(H,25,26)
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n/an/a 3.82E+5n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
Protein-tyrosine phosphatase 1B


(Homo sapiens (human))
BDBM50224544
PNG
(2-(4-(carboxymethoxy)-3-(2-(2-(4-chlorophenyl)-4-m...)
Show SMILES Cc1nc(sc1CCOc1cc(ccc1OCC(O)=O)C(O)(C(O)=O)C(F)(F)F)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H19ClF3NO7S/c1-12-18(36-20(28-12)13-2-5-15(24)6-3-13)8-9-34-17-10-14(4-7-16(17)35-11-19(29)30)22(33,21(31)32)23(25,26)27/h2-7,10,33H,8-9,11H2,1H3,(H,29,30)(H,31,32)
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PubMed
n/an/a 5.00E+5n/an/an/an/an/an/a



Heriot-Watt University

Curated by ChEMBL


Assay Description
Inhibition of PTP1B expressed in Sf9 cells


Bioorg Med Chem Lett 17: 6579-83 (2007)


Article DOI: 10.1016/j.bmcl.2007.09.069
BindingDB Entry DOI: 10.7270/Q2W37W1K
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%